data_global _chemical_name_mineral 'Aragonite' loop_ _publ_author_name 'Antao S M' 'Hassan I' _journal_name_full 'The Canadian Mineralogist' _journal_volume 48 _journal_year 2010 _journal_page_first 1225 _journal_page_last 1236 _publ_section_title ; Temperature dependence of the structural parameters in the transformation of aragonite to calcite, as determined from in situ synchrotron powder X-ray-diffraction data Note: T = 235 C Note: P = 101 kPa ; _database_code_amcsd 0017836 _chemical_compound_source 'Cuenca, Spain' _chemical_formula_sum 'Ca C O3' _cell_length_a 4.9653 _cell_length_b 8.0088 _cell_length_c 5.7847 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 230.035 _exptl_crystal_density_diffrn 2.890 _symmetry_space_group_name_H-M 'P m c n' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-x,y,z' '1/2+x,-y,-z' '1/2+x,1/2+y,1/2-z' '1/2-x,1/2-y,1/2+z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca 0.25000 0.41350 0.75420 0.01300 C 0.25000 0.76420 -0.06530 0.03400 O1 0.25000 0.91890 -0.08700 0.03400 O2 0.47310 0.68480 -0.09830 0.03400